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Home > Nitro Compounds > 3034-94-4
3034-94-4 | Benzene, 1-ethynyl-3-nitro-
CAS No: 3034-94-4 Catalog No: AG002ZT0 MDL No:MFCD02181150
Product Description
Catalog Number:
AG002ZT0
Chemical Name:
Benzene, 1-ethynyl-3-nitro-
CAS Number:
3034-94-4
Molecular Formula:
C8H5NO2
Molecular Weight:
147.1308
MDL Number:
MFCD02181150
IUPAC Name:
1-ethynyl-3-nitrobenzene
InChI:
InChI=1S/C8H5NO2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H
InChI Key:
JOUOQPWPDONKKS-UHFFFAOYSA-N
SMILES:
C#Cc1cccc(c1)[N+](=O)[O-]
EC Number:
221-232-0
Properties
Complexity:
198
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
147.032g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
147.133g/mol
Monoisotopic Mass:
147.032g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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